CID 161462020

C125H135F20NO14S7+2 — CID 161462020

IUPAC—
SMILESCC(F)(F)C(F)(F)C(F)(F)S(=O)(=O)N1CCC2CCCCC2C1.CC(F)(F)C(F)COC(=O)C12CC3CC4C5CC(CC41)CC2C5C3.COc1ccc([S+](c2ccc(C)cc2)c2ccc(OC)cc2)cc1.Cc1ccc([S+](c2ccccc2)c2ccccc2)cc1.FCC(F)(F)F.FCF.FCF.O=C(OCC(F)(F)S(=O)(=O)[O-])C12CC3CC(CC(C3)C1)C2.O=S(=O)([O-])F.c1ccc([S+](c2ccccc2)c2ccccc2)cc1.c1ccc([S+](c2ccccc2)c2ccccc2)cc1
InChIInChI=1S/C21H21O2S.C19H25F3O2.C19H17S.2C18H15S.C13H19F6NO2S.C13H18F2O5S.C2H2F4.2CH2F2.FHO3S/c1-16-4-10-19(11-5-16)24(20-12-6-17(22-2)7-13-20)21-14-8-18(23-3)9-15-21;1-18(21,22)16(20)8-24-17(23)19-7-10-3-12-11-2-9(5-14(12)19)6-15(19)13(11)4-10;1-16-12-14-19(15-13-16)20(17-8-4-2-5-9-17)18-10-6-3-7-11-18;2*1-4-10-16(11-5-1)19(17-12-6-2-7-13-17)18-14-8-3-9-15-18;1-11(14,15)12(16,17)13(18,19)23(21,22)20-7-6-9-4-2-3-5-10(9)8-20;14-13(15,21(17,18)19)7-20-11(16)12-4-8-1-9(5-12)3-10(2-8)6-12;3-1-2(4,5)6;2*2-1-3;1-5(2,3)4/h4-15H,1-3H3;9-16H,2-8H2,1H3;2-15H,1H3;2*1-15H;9-10H,2-8H2,1H3;8-10H,1-7H2,(H,17,18,19);1H2;2*1H2;(H,2,3,4)/q+1;;3*+1;;;;;;/p-2
InChIKeyWBYCBDOOADCTLQ-UHFFFAOYSA-L
MW2479.88 g/mol
LogP32.29
Rot. Bonds26

About CID 161462020

CID 161462020 (PubChem CID 161462020) has the molecular formula C125H135F20NO14S7+2 and a molecular weight of 2479.88 g/mol.

Molecular Properties

Compound NameCID 161462020
PubChem CID161462020
Molecular FormulaC125H135F20NO14S7+2
Molecular Weight2479.88 g/mol
Exact Mass2477.76
IUPAC Name—
SMILESCC(F)(F)C(F)(F)C(F)(F)S(=O)(=O)N1CCC2CCCCC2C1.CC(F)(F)C(F)COC(=O)C12CC3CC4C5CC(CC41)CC2C5C3.COc1ccc([S+](c2ccc(C)cc2)c2ccc(OC)cc2)cc1.Cc1ccc([S+](c2ccccc2)c2ccccc2)cc1.FCC(F)(F)F.FCF.FCF.O=C(OCC(F)(F)S(=O)(=O)[O-])C12CC3CC(CC(C3)C1)C2.O=S(=O)([O-])F.c1ccc([S+](c2ccccc2)c2ccccc2)cc1.c1ccc([S+](c2ccccc2)c2ccccc2)cc1
InChIInChI=1S/C21H21O2S.C19H25F3O2.C19H17S.2C18H15S.C13H19F6NO2S.C13H18F2O5S.C2H2F4.2CH2F2.FHO3S/c1-16-4-10-19(11-5-16)24(20-12-6-17(22-2)7-13-20)21-14-8-18(23-3)9-15-21;1-18(21,22)16(20)8-24-17(23)19-7-10-3-12-11-2-9(5-14(12)19)6-15(19)13(11)4-10;1-16-12-14-19(15-13-16)20(17-8-4-2-5-9-17)18-10-6-3-7-11-18;2*1-4-10-16(11-5-1)19(17-12-6-2-7-13-17)18-14-8-3-9-15-18;1-11(14,15)12(16,17)13(18,19)23(21,22)20-7-6-9-4-2-3-5-10(9)8-20;14-13(15,21(17,18)19)7-20-11(16)12-4-8-1-9(5-12)3-10(2-8)6-12;3-1-2(4,5)6;2*2-1-3;1-5(2,3)4/h4-15H,1-3H3;9-16H,2-8H2,1H3;2-15H,1H3;2*1-15H;9-10H,2-8H2,1H3;8-10H,1-7H2,(H,17,18,19);1H2;2*1H2;(H,2,3,4)/q+1;;3*+1;;;;;;/p-2
InChIKeyWBYCBDOOADCTLQ-UHFFFAOYSA-L
XLogP32.29
TPSA222.84 Ų
H-Bond Donors
H-Bond Acceptors14
Rotatable Bonds26
Heavy Atoms167
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5002479.88
LogP ≤ 532.29
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1014

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'charged_oxygen_or_sulfur_atoms', 'substructure': 'N/A'}, {'alert_name': 'Perfluorinated_chain', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of CID 161462020?
The IUPAC name of CID 161462020 (CID 161462020) is not available.
What is the SMILES notation for CID 161462020?
The canonical SMILES for CID 161462020 is CC(F)(F)C(F)(F)C(F)(F)S(=O)(=O)N1CCC2CCCCC2C1.CC(F)(F)C(F)COC(=O)C12CC3CC4C5CC(CC41)CC2C5C3.COc1ccc([S+](c2ccc(C)cc2)c2ccc(OC)cc2)cc1.Cc1ccc([S+](c2ccccc2)c2ccccc2)cc1.FCC(F)(F)F.FCF.FCF.O=C(OCC(F)(F)S(=O)(=O)[O-])C12CC3CC(CC(C3)C1)C2.O=S(=O)([O-])F.c1ccc([S+](c2ccccc2)c2ccccc2)cc1.c1ccc([S+](c2ccccc2)c2ccccc2)cc1.
What is the InChIKey of CID 161462020?
The InChIKey is WBYCBDOOADCTLQ-UHFFFAOYSA-L. The full InChI is InChI=1S/C21H21O2S.C19H25F3O2.C19H17S.2C18H15S.C13H19F6NO2S.C13H18F2O5S.C2H2F4.2CH2F2.FHO3S/c1-16-4-10-19(11-5-16)24(20-12-6-17(22-2)7-13-20)21-14-8-18(23-3)9-15-21;1-18(21,22)16(20)8-24-17(23)19-7-10-3-12-11-2-9(5-14(12)19)6-15(19)13(11)4-10;1-16-12-14-19(15-13-16)20(17-8-4-2-5-9-17)18-10-6-3-7-11-18;2*1-4-10-16(11-5-1)19(17-12-6-2-7-13-17)18-14-8-3-9-15-18;1-11(14,15)12(16,17)13(18,19)23(21,22)20-7-6-9-4-2-3-5-10(9)8-20;14-13(15,21(17,18)19)7-20-11(16)12-4-8-1-9(5-12)3-10(2-8)6-12;3-1-2(4,5)6;2*2-1-3;1-5(2,3)4/h4-15H,1-3H3;9-16H,2-8H2,1H3;2-15H,1H3;2*1-15H;9-10H,2-8H2,1H3;8-10H,1-7H2,(H,17,18,19);1H2;2*1H2;(H,2,3,4)/q+1;;3*+1;;;;;;/p-2.
What are the key properties of CID 161462020?
CID 161462020 has a molecular weight of 2479.88 g/mol, XLogP of 32.29, 26 rotatable bonds, 0 hydrogen bond donors, and 14 hydrogen bond acceptors.
Where does this data come from?
All data for CID 161462020 is sourced from PubChem (CID 161462020), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).